[phenixbb] mtz test set

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Fri May 2 11:31:02 PDT 2008

Hi Mark,

> yes.  however arp/warp has lost this ability in the ccp4i "classic"
> mode.

Oh, too bad.

I wrote a small mtz_free_flipper.py script that will be part of the
next CCI Apps maintenance release (hopefully tomorrow). If you want
to use it right now, get the current cctbx bundle from here:

    Build tag: 2008_05_02_0119 (or later)

Pick a bundle from the "cctbx+Python" column.
You can install it anywhere, e.g. in /var/tmp/junk. After the perl
cctbx*.selfx command is finished (a few seconds), source the setpaths
script for your shell as usual, then run this command:

  cctbx.python cctbx_sources/iotbx/iotbx/examples/mtz_free_flipper.py your.mtz

It will write a file free_flipped_your.mtz. The script assumes the
R-free flags column label is "R-free-flags". If your label is different,
copy the example script, modify the label (should be obvious) and run
the modified script:

  cctbx.python copy_of_mtz_free_flipper.py your.mtz

Note: the script will not work with the current CCI Apps because I had
to add something to the mtz module last night to keep the script simple.


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